4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide

C25H33F2N3O4S — CID 100726360

About 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide

4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide (PubChem CID 100726360) has the molecular formula C25H33F2N3O4S and a molecular weight of 509.62 g/mol. Its IUPAC name is 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide.

Molecular Properties

• Compound Name: 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
• PubChem CID: 100726360
• Molecular Formula: C25H33F2N3O4S
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.22
• IUPAC Name: 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
• SMILES: CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O
• InChI: InChI=1S/C25H33F2N3O4S/c1-18(2)28-25(32)19(3)29(16-14-20-9-6-5-7-10-20)24(31)11-8-15-30(35(4,33)34)21-12-13-22(26)23(27)17-21/h5-7,9-10,12-13,17-19H,8,11,14-16H2,1-4H3,(H,28,32)/t19-/m1/s1
• InChIKey: VRVUDICOKABABH-LJQANCHMSA-N
• XLogP: 3.50
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide?

The IUPAC name of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide (CID 100726360) is 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide.

What is the SMILES notation for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide?

The canonical SMILES for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide is CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O.

What is the InChIKey of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide?

The InChIKey is VRVUDICOKABABH-LJQANCHMSA-N. The full InChI is InChI=1S/C25H33F2N3O4S/c1-18(2)28-25(32)19(3)29(16-14-20-9-6-5-7-10-20)24(31)11-8-15-30(35(4,33)34)21-12-13-22(26)23(27)17-21/h5-7,9-10,12-13,17-19H,8,11,14-16H2,1-4H3,(H,28,32)/t19-/m1/s1.

What are the key properties of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide?

4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide has a molecular weight of 509.62 g/mol, XLogP of 3.50, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 100726360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).